3-[4-[(4-propoxyphenyl)methylideneamino]benzoyl]oxypropyl 4-[(4-propoxyphenyl)methylideneamino]benzoate

C37H38N2O6 — CID 102594777

IUPAC3-[4-[(4-propoxyphenyl)methylideneamino]benzoyl]oxypropyl 4-[(4-propoxyphenyl)methylideneamino]benzoate
SMILESCCCOc1ccc(/C=N/c2ccc(C(=O)OCCCOC(=O)c3ccc(/N=C/c4ccc(OCCC)cc4)cc3)cc2)cc1
InChIInChI=1S/C37H38N2O6/c1-3-22-42-34-18-6-28(7-19-34)26-38-32-14-10-30(11-15-32)36(40)44-24-5-25-45-37(41)31-12-16-33(17-13-31)39-27-29-8-20-35(21-9-29)43-23-4-2/h6-21,26-27H,3-5,22-25H2,1-2H3/b38-26+,39-27+
InChIKeyJWMZNGJABYGASR-FGGILOIWSA-N
MW606.72 g/mol
LogP8.17
Rot. Bonds16

About 3-[4-[(4-propoxyphenyl)methylideneamino]benzoyl]oxypropyl 4-[(4-propoxyphenyl)methylideneamino]benzoate

3-[4-[(4-propoxyphenyl)methylideneamino]benzoyl]oxypropyl 4-[(4-propoxyphenyl)methylideneamino]benzoate (PubChem CID 102594777) has the molecular formula C37H38N2O6 and a molecular weight of 606.72 g/mol. Its IUPAC name is 3-[4-[(4-propoxyphenyl)methylideneamino]benzoyl]oxypropyl 4-[(4-propoxyphenyl)methylideneamino]benzoate.

Molecular Properties

Compound Name3-[4-[(4-propoxyphenyl)methylideneamino]benzoyl]oxypropyl 4-[(4-propoxyphenyl)methylideneamino]benzoate
PubChem CID102594777
Molecular FormulaC37H38N2O6
Molecular Weight606.72 g/mol
Exact Mass606.27
IUPAC Name3-[4-[(4-propoxyphenyl)methylideneamino]benzoyl]oxypropyl 4-[(4-propoxyphenyl)methylideneamino]benzoate
SMILESCCCOc1ccc(/C=N/c2ccc(C(=O)OCCCOC(=O)c3ccc(/N=C/c4ccc(OCCC)cc4)cc3)cc2)cc1
InChIInChI=1S/C37H38N2O6/c1-3-22-42-34-18-6-28(7-19-34)26-38-32-14-10-30(11-15-32)36(40)44-24-5-25-45-37(41)31-12-16-33(17-13-31)39-27-29-8-20-35(21-9-29)43-23-4-2/h6-21,26-27H,3-5,22-25H2,1-2H3/b38-26+,39-27+
InChIKeyJWMZNGJABYGASR-FGGILOIWSA-N
XLogP8.17
TPSA95.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.72
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

bis[3-[4-[(4-butoxyphenyl)iminomethyl]phenoxy]propyl] propanedioate
CID 101231338
2-(2-ethoxyethoxy)ethyl 4-[(4-octoxyphenyl)iminomethyl]benzoate
CID 101349511
propyl 4-[(4-phenylmethoxyphenyl)methylideneamino]benzoate
CID 4504442
butyl 4-[[4-(4-methoxybenzoyl)oxyphenyl]methylideneamino]benzoate
CID 102267927
ethyl 4-[(4-ethoxyphenyl)methylideneamino]benzoate
CID 767234
[4-[4-[[4-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenyl]iminomethyl]phenoxy]carbonylphenyl] 4-hexadecoxybenzoate
CID 122226106
methyl 4-[(4-dodecoxyphenyl)methylideneamino]benzoate
CID 102441391
[4-(phenyliminomethyl)phenyl] 4-propoxybenzoate
CID 86006119
[4-[[4-[[4-(4-heptoxybenzoyl)oxyphenyl]iminomethyl]phenyl]methylideneamino]phenyl] 4-heptoxybenzoate
CID 102158254
propyl 4-[(4-bromophenyl)methylideneamino]benzoate
CID 2243695
[4-[[4-[2-[4-[[4-(4-hexoxybenzoyl)oxyphenyl]methylideneamino]phenoxy]ethoxy]phenyl]iminomethyl]phenyl] 4-hexoxybenzoate
CID 102027755
3-[4-[[4-(oxiran-2-ylmethoxy)phenyl]iminomethyl]benzoyl]oxypropyl 4-[[4-(oxiran-2-ylmethoxy)phenyl]iminomethyl]benzoate
CID 101120130

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-propoxyphenyl)methylideneamino]benzoyl]oxypropyl 4-[(4-propoxyphenyl)methylideneamino]benzoate?
The IUPAC name of 3-[4-[(4-propoxyphenyl)methylideneamino]benzoyl]oxypropyl 4-[(4-propoxyphenyl)methylideneamino]benzoate (CID 102594777) is 3-[4-[(4-propoxyphenyl)methylideneamino]benzoyl]oxypropyl 4-[(4-propoxyphenyl)methylideneamino]benzoate.
What is the SMILES notation for 3-[4-[(4-propoxyphenyl)methylideneamino]benzoyl]oxypropyl 4-[(4-propoxyphenyl)methylideneamino]benzoate?
The canonical SMILES for 3-[4-[(4-propoxyphenyl)methylideneamino]benzoyl]oxypropyl 4-[(4-propoxyphenyl)methylideneamino]benzoate is CCCOc1ccc(/C=N/c2ccc(C(=O)OCCCOC(=O)c3ccc(/N=C/c4ccc(OCCC)cc4)cc3)cc2)cc1.
What is the InChIKey of 3-[4-[(4-propoxyphenyl)methylideneamino]benzoyl]oxypropyl 4-[(4-propoxyphenyl)methylideneamino]benzoate?
The InChIKey is JWMZNGJABYGASR-FGGILOIWSA-N. The full InChI is InChI=1S/C37H38N2O6/c1-3-22-42-34-18-6-28(7-19-34)26-38-32-14-10-30(11-15-32)36(40)44-24-5-25-45-37(41)31-12-16-33(17-13-31)39-27-29-8-20-35(21-9-29)43-23-4-2/h6-21,26-27H,3-5,22-25H2,1-2H3/b38-26+,39-27+.
What are the key properties of 3-[4-[(4-propoxyphenyl)methylideneamino]benzoyl]oxypropyl 4-[(4-propoxyphenyl)methylideneamino]benzoate?
3-[4-[(4-propoxyphenyl)methylideneamino]benzoyl]oxypropyl 4-[(4-propoxyphenyl)methylideneamino]benzoate has a molecular weight of 606.72 g/mol, XLogP of 8.17, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-propoxyphenyl)methylideneamino]benzoyl]oxypropyl 4-[(4-propoxyphenyl)methylideneamino]benzoate is sourced from PubChem (CID 102594777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).